(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

C47H80N2O6 — CID 91370411

IUPAC(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C47H80N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-48-42(50)26-21-35(2)39-24-25-40-38-23-22-36-34-37(54-45(53)55-49-43(51)27-28-44(49)52)29-31-46(36,3)41(38)30-32-47(39,40)4/h27-28,35-41,51-52H,5-26,29-34H2,1-4H3,(H,48,50)/t35-,36-,37-,38?,39-,40?,41?,46+,47-/m1/s1
InChIKeyCDRAGNUFVYDDIB-PZFPSWFWSA-N
MW769.16 g/mol
LogP12.29
Rot. Bonds23

About (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (PubChem CID 91370411) has the molecular formula C47H80N2O6 and a molecular weight of 769.16 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
PubChem CID91370411
Molecular FormulaC47H80N2O6
Molecular Weight769.16 g/mol
Exact Mass768.60
IUPAC Name(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C47H80N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-48-42(50)26-21-35(2)39-24-25-40-38-23-22-36-34-37(54-45(53)55-49-43(51)27-28-44(49)52)29-31-46(36,3)41(38)30-32-47(39,40)4/h27-28,35-41,51-52H,5-26,29-34H2,1-4H3,(H,48,50)/t35-,36-,37-,38?,39-,40?,41?,46+,47-/m1/s1
InChIKeyCDRAGNUFVYDDIB-PZFPSWFWSA-N
XLogP12.29
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.16
LogP ≤ 512.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91480344
(4S)-5-(2,5-dihydroxypyrrol-1-yl)oxy-4-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxopentanoic acid
CID 53926568
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54010649
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54235459
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54235460
methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54307812
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54448672
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54448673
(2,5-dihydroxypyrrol-1-yl) 2-[[(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]oxycarbonylamino]acetate
CID 56630332
(2,5-dihydroxypyrrol-1-yl) 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 76092259
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(3R,5S,8S,9R,10R,14R,16S,17R)-16-acetyloxy-3-hydroxy-4,10,14-trimethyl-2,3,4,5,6,7,8,9,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
CID 90733580
(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 90744467

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (CID 91370411) is (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is CCCCCCCCCCCCCCCCCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The InChIKey is CDRAGNUFVYDDIB-PZFPSWFWSA-N. The full InChI is InChI=1S/C47H80N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-48-42(50)26-21-35(2)39-24-25-40-38-23-22-36-34-37(54-45(53)55-49-43(51)27-28-44(49)52)29-31-46(36,3)41(38)30-32-47(39,40)4/h27-28,35-41,51-52H,5-26,29-34H2,1-4H3,(H,48,50)/t35-,36-,37-,38?,39-,40?,41?,46+,47-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate has a molecular weight of 769.16 g/mol, XLogP of 12.29, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is sourced from PubChem (CID 91370411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).