(1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane

C55H103NO13P2S2 — CID 170954573

IUPAC(1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane
SMILESCCCCCC(C)C.O=C(NCCCOCCOCCOCCOCC(CO)OP(O)OCCCCCCSSCCCCCCOP(O)C1(O)CCCC1)O[C@H]1CCC2C(=CCC3C4CCCC4CCC23)C1
InChIInChI=1S/C47H85NO13P2S2.C8H18/c49-36-41(61-63(53)59-26-8-2-4-10-34-65-64-33-9-3-1-7-25-58-62(52)47(51)21-5-6-22-47)37-57-32-31-56-30-29-55-28-27-54-24-12-23-48-46(50)60-40-17-20-43-39(35-40)16-19-44-42-14-11-13-38(42)15-18-45(43)44;1-4-5-6-7-8(2)3/h16,38,40-45,49,51-53H,1-15,17-37H2,(H,48,50);8H,4-7H2,1-3H3/t38?,40-,41?,42?,43?,44?,45?,62?,63?;/m0./s1
InChIKeyPOVSRYPQARKXHA-WHOJSWNASA-N
MW1112.50 g/mol
LogP13.03
Rot. Bonds41

About (1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane

(1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane (PubChem CID 170954573) has the molecular formula C55H103NO13P2S2 and a molecular weight of 1112.50 g/mol. Its IUPAC name is (1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane.

Molecular Properties

Compound Name(1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane
PubChem CID170954573
Molecular FormulaC55H103NO13P2S2
Molecular Weight1112.50 g/mol
Exact Mass1111.63
IUPAC Name(1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane
SMILESCCCCCC(C)C.O=C(NCCCOCCOCCOCCOCC(CO)OP(O)OCCCCCCSSCCCCCCOP(O)C1(O)CCCC1)O[C@H]1CCC2C(=CCC3C4CCCC4CCC23)C1
InChIInChI=1S/C47H85NO13P2S2.C8H18/c49-36-41(61-63(53)59-26-8-2-4-10-34-65-64-33-9-3-1-7-25-58-62(52)47(51)21-5-6-22-47)37-57-32-31-56-30-29-55-28-27-54-24-12-23-48-46(50)60-40-17-20-43-39(35-40)16-19-44-42-14-11-13-38(42)15-18-45(43)44;1-4-5-6-7-8(2)3/h16,38,40-45,49,51-53H,1-15,17-37H2,(H,48,50);8H,4-7H2,1-3H3/t38?,40-,41?,42?,43?,44?,45?,62?,63?;/m0./s1
InChIKeyPOVSRYPQARKXHA-WHOJSWNASA-N
XLogP13.03
TPSA183.86 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds41
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.50
LogP ≤ 513.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane with MolForge

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Related Compounds

[(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 163438552
[(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 70851904
[17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate
CID 118134912
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide
CID 158034856
(2R)-2-methyl-1-[(2R)-2-[2-[2-[[(3S,17S)-17-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]pyrrolidine
CID 58391434
1-[2-[2-[2-[[(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 123203331
2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate
CID 175868638
[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 58590365
[4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate
CID 146249435
[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(7-methyloctyl)carbamate;ethane;2-methyltetracosane
CID 171500328
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate
CID 167032596
cyclobutyl N-(4-methylpentyl)carbamate
CID 164797189

Frequently Asked Questions

What is the IUPAC name of (1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane?
The IUPAC name of (1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane (CID 170954573) is (1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane.
What is the SMILES notation for (1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane?
The canonical SMILES for (1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane is CCCCCC(C)C.O=C(NCCCOCCOCCOCCOCC(CO)OP(O)OCCCCCCSSCCCCCCOP(O)C1(O)CCCC1)O[C@H]1CCC2C(=CCC3C4CCCC4CCC23)C1.
What is the InChIKey of (1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane?
The InChIKey is POVSRYPQARKXHA-WHOJSWNASA-N. The full InChI is InChI=1S/C47H85NO13P2S2.C8H18/c49-36-41(61-63(53)59-26-8-2-4-10-34-65-64-33-9-3-1-7-25-58-62(52)47(51)21-5-6-22-47)37-57-32-31-56-30-29-55-28-27-54-24-12-23-48-46(50)60-40-17-20-43-39(35-40)16-19-44-42-14-11-13-38(42)15-18-45(43)44;1-4-5-6-7-8(2)3/h16,38,40-45,49,51-53H,1-15,17-37H2,(H,48,50);8H,4-7H2,1-3H3/t38?,40-,41?,42?,43?,44?,45?,62?,63?;/m0./s1.
What are the key properties of (1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane?
(1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane has a molecular weight of 1112.50 g/mol, XLogP of 13.03, 41 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxycyclopentyl)-[6-[6-[hydroxy-[1-hydroxy-3-[2-[2-[2-[3-[[(3S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphosphanyl]oxyhexyldisulfanyl]hexoxy]phosphinous acid;2-methylheptane is sourced from PubChem (CID 170954573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).