[(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate

C43H77NO3 — CID 171659206

IUPAC[(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate
SMILESCCCC(C)(C)CCOC(C)(C)CCNC(=O)OC1CCC2(C)C(=CCC3(CC)[C@H]2CCC2(C)C([C@@H](C)CCCC(C)C)CC[C@@H]23)C1
InChIInChI=1S/C43H77NO3/c1-12-22-39(6,7)27-29-46-40(8,9)26-28-44-38(45)47-34-20-23-41(10)33(30-34)19-25-43(13-2)36-18-17-35(32(5)16-14-15-31(3)4)42(36,11)24-21-37(41)43/h19,31-32,34-37H,12-18,20-30H2,1-11H3,(H,44,45)/t32-,34?,35?,36-,37-,41?,42?,43?/m0/s1
InChIKeyRVDKVOKISGWODW-FYJIZDAQSA-N
MW656.09 g/mol
LogP12.30
Rot. Bonds16

About [(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate

[(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate (PubChem CID 171659206) has the molecular formula C43H77NO3 and a molecular weight of 656.09 g/mol. Its IUPAC name is [(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate.

Molecular Properties

Compound Name[(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate
PubChem CID171659206
Molecular FormulaC43H77NO3
Molecular Weight656.09 g/mol
Exact Mass655.59
IUPAC Name[(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate
SMILESCCCC(C)(C)CCOC(C)(C)CCNC(=O)OC1CCC2(C)C(=CCC3(CC)[C@H]2CCC2(C)C([C@@H](C)CCCC(C)C)CC[C@@H]23)C1
InChIInChI=1S/C43H77NO3/c1-12-22-39(6,7)27-29-46-40(8,9)26-28-44-38(45)47-34-20-23-41(10)33(30-34)19-25-43(13-2)36-18-17-35(32(5)16-14-15-31(3)4)42(36,11)24-21-37(41)43/h19,31-32,34-37H,12-18,20-30H2,1-11H3,(H,44,45)/t32-,34?,35?,36-,37-,41?,42?,43?/m0/s1
InChIKeyRVDKVOKISGWODW-FYJIZDAQSA-N
XLogP12.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.09
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate with MolForge

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Related Compounds

[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 88887236
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(4,4-dimethylpentyl)carbamate
CID 145157363
[(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate
CID 177154522
tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 102276530
[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-4-oxobutanoate
CID 166045562
[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,10R,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-aminoethyl)carbamate
CID 163918326
[10,13-dimethyl-17-(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-aminoethyl)carbamate
CID 15493869
3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine
CID 155199640
[(3R,10S,13S)-10,13-dimethyl-17-(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-hydroxyethyl)carbamate
CID 130346580
[(3R,10S,13S)-10,13-dimethyl-17-(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-aminoethyl)carbamate
CID 137452520
4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butylazanium
CID 18335784

Frequently Asked Questions

What is the IUPAC name of [(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate?
The IUPAC name of [(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate (CID 171659206) is [(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate.
What is the SMILES notation for [(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate?
The canonical SMILES for [(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate is CCCC(C)(C)CCOC(C)(C)CCNC(=O)OC1CCC2(C)C(=CCC3(CC)[C@H]2CCC2(C)C([C@@H](C)CCCC(C)C)CC[C@@H]23)C1.
What is the InChIKey of [(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate?
The InChIKey is RVDKVOKISGWODW-FYJIZDAQSA-N. The full InChI is InChI=1S/C43H77NO3/c1-12-22-39(6,7)27-29-46-40(8,9)26-28-44-38(45)47-34-20-23-41(10)33(30-34)19-25-43(13-2)36-18-17-35(32(5)16-14-15-31(3)4)42(36,11)24-21-37(41)43/h19,31-32,34-37H,12-18,20-30H2,1-11H3,(H,44,45)/t32-,34?,35?,36-,37-,41?,42?,43?/m0/s1.
What are the key properties of [(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate?
[(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate has a molecular weight of 656.09 g/mol, XLogP of 12.30, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,14S)-8-ethyl-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[3-(3,3-dimethylhexoxy)-3-methylbutyl]carbamate is sourced from PubChem (CID 171659206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).