2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate

C36H59NO4 — CID 145177878

IUPAC2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate
SMILESCC[C@H]1C(O)C2C3CC[C@H](C(C)CCNC(=O)OC4C5CC6CC(C5)CC4C6)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C36H59NO4/c1-5-26-30-19-25(38)8-11-36(30,4)29-9-12-35(3)27(6-7-28(35)31(29)32(26)39)20(2)10-13-37-34(40)41-33-23-15-21-14-22(17-23)18-24(33)16-21/h20-33,38-39H,5-19H2,1-4H3,(H,37,40)/t20?,21?,22?,23?,24?,25-,26-,27-,28?,29?,30+,31?,32?,33?,35-,36-/m1/s1
InChIKeyDBJDORPFNWBHMG-CXCAJKRXSA-N
MW569.87 g/mol
LogP7.19
Rot. Bonds6

About 2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate

2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate (PubChem CID 145177878) has the molecular formula C36H59NO4 and a molecular weight of 569.87 g/mol. Its IUPAC name is 2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate.

Molecular Properties

Compound Name2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate
PubChem CID145177878
Molecular FormulaC36H59NO4
Molecular Weight569.87 g/mol
Exact Mass569.44
IUPAC Name2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate
SMILESCC[C@H]1C(O)C2C3CC[C@H](C(C)CCNC(=O)OC4C5CC6CC(C5)CC4C6)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C36H59NO4/c1-5-26-30-19-25(38)8-11-36(30,4)29-9-12-35(3)27(6-7-28(35)31(29)32(26)39)20(2)10-13-37-34(40)41-33-23-15-21-14-22(17-23)18-24(33)16-21/h20-33,38-39H,5-19H2,1-4H3,(H,37,40)/t20?,21?,22?,23?,24?,25-,26-,27-,28?,29?,30+,31?,32?,33?,35-,36-/m1/s1
InChIKeyDBJDORPFNWBHMG-CXCAJKRXSA-N
XLogP7.19
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.87
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate with MolForge

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Related Compounds

[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butyl]urea
CID 121369761
1-[(3R)-3-[(3R,6R,7R,9S,14S)-6-ethyl-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]butyl]-3-methylsulfonylurea
CID 154973610
1-cyclopropylsulfonyl-3-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butyl]urea
CID 121428884
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(2-cyclopropylethyl)carbamate
CID 122593142
methyl (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-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 142450697
methyl (4R)-4-[(3R,6R,7R,10S,17R)-6-ethyl-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 121374023
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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 11102134
3-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]pentanoyl]amino]propanoate
CID 172517444
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-(5-hydroxypentyl)carbamate
CID 122593160
methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-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]butoxy]carbonylamino]butanoate
CID 145165056
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butyl]urea
CID 121369992
(4R)-4-[(3R,5S,6S,7S,10S,13R)-6-ethyl-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]pentanoic acid
CID 164776649

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate?
The IUPAC name of 2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate (CID 145177878) is 2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate.
What is the SMILES notation for 2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate?
The canonical SMILES for 2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate is CC[C@H]1C(O)C2C3CC[C@H](C(C)CCNC(=O)OC4C5CC6CC(C5)CC4C6)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate?
The InChIKey is DBJDORPFNWBHMG-CXCAJKRXSA-N. The full InChI is InChI=1S/C36H59NO4/c1-5-26-30-19-25(38)8-11-36(30,4)29-9-12-35(3)27(6-7-28(35)31(29)32(26)39)20(2)10-13-37-34(40)41-33-23-15-21-14-22(17-23)18-24(33)16-21/h20-33,38-39H,5-19H2,1-4H3,(H,37,40)/t20?,21?,22?,23?,24?,25-,26-,27-,28?,29?,30+,31?,32?,33?,35-,36-/m1/s1.
What are the key properties of 2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate?
2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate has a molecular weight of 569.87 g/mol, XLogP of 7.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]butyl]carbamate is sourced from PubChem (CID 145177878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).