(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate

C27H40N2O6 — CID 177370224

IUPAC(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1OC(=O)CCOCNC(=O)[C@H](C)N
InChIInChI=1S/C27H40N2O6/c1-15-11-20-19-6-5-17-12-18(30)7-9-26(17,3)23(19)21(31)13-27(20,4)24(15)35-22(32)8-10-34-14-29-25(33)16(2)28/h7,9,12,15-16,19-21,23-24,31H,5-6,8,10-11,13-14,28H2,1-4H3,(H,29,33)/t15?,16-,19?,20?,21?,23?,24?,26?,27?/m0/s1
InChIKeyCEMWRLVKBVBIRY-OMQWXBQNSA-N
MW488.63 g/mol
LogP2.25
Rot. Bonds7

About (11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate

(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate (PubChem CID 177370224) has the molecular formula C27H40N2O6 and a molecular weight of 488.63 g/mol. Its IUPAC name is (11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate.

Molecular Properties

Compound Name(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate
PubChem CID177370224
Molecular FormulaC27H40N2O6
Molecular Weight488.63 g/mol
Exact Mass488.29
IUPAC Name(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1OC(=O)CCOCNC(=O)[C@H](C)N
InChIInChI=1S/C27H40N2O6/c1-15-11-20-19-6-5-17-12-18(30)7-9-26(17,3)23(19)21(31)13-27(20,4)24(15)35-22(32)8-10-34-14-29-25(33)16(2)28/h7,9,12,15-16,19-21,23-24,31H,5-6,8,10-11,13-14,28H2,1-4H3,(H,29,33)/t15?,16-,19?,20?,21?,23?,24?,26?,27?/m0/s1
InChIKeyCEMWRLVKBVBIRY-OMQWXBQNSA-N
XLogP2.25
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate with MolForge

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Related Compounds

ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one
CID 142985183
[2-(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-nitrooxypropanoate
CID 143419402
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylazanium
CID 153355368
ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen
CID 153355273
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
(8S,9S,10R,11R,13S,14S,16S,17S)-17-(2-chloro-2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154341600
[2-[(8S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] formate
CID 139378511
2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 22826515
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid
CID 143936683
1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,5-dimethylhexanedioate
CID 153355361
1-O-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[2-(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxymethyl] butanedioate
CID 144698505
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate
CID 139378505

Frequently Asked Questions

What is the IUPAC name of (11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate?
The IUPAC name of (11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate (CID 177370224) is (11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate.
What is the SMILES notation for (11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate?
The canonical SMILES for (11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1OC(=O)CCOCNC(=O)[C@H](C)N.
What is the InChIKey of (11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate?
The InChIKey is CEMWRLVKBVBIRY-OMQWXBQNSA-N. The full InChI is InChI=1S/C27H40N2O6/c1-15-11-20-19-6-5-17-12-18(30)7-9-26(17,3)23(19)21(31)13-27(20,4)24(15)35-22(32)8-10-34-14-29-25(33)16(2)28/h7,9,12,15-16,19-21,23-24,31H,5-6,8,10-11,13-14,28H2,1-4H3,(H,29,33)/t15?,16-,19?,20?,21?,23?,24?,26?,27?/m0/s1.
What are the key properties of (11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate?
(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate has a molecular weight of 488.63 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate is sourced from PubChem (CID 177370224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).