[(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C23H34NO5- — CID 163915583

IUPAC[(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=C(N([O-])O)CC3[C@]2(C)CC[C@]2(C)C(=O)CC[C@@]32C)C1
InChIInChI=1S/C23H34NO5/c1-14(25)29-15-6-8-20(2)16(12-15)17(24(27)28)13-18-21(3)9-7-19(26)23(21,5)11-10-22(18,20)4/h15,18,27H,6-13H2,1-5H3/q-1/t15-,18?,20-,21-,22-,23+/m0/s1
InChIKeyUNZWKTOOWSOISM-FTNFKNQTSA-N
MW404.53 g/mol
LogP4.75
Rot. Bonds2

About [(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163915583) has the molecular formula C23H34NO5- and a molecular weight of 404.53 g/mol. Its IUPAC name is [(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID163915583
Molecular FormulaC23H34NO5-
Molecular Weight404.53 g/mol
Exact Mass404.24
IUPAC Name[(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=C(N([O-])O)CC3[C@]2(C)CC[C@]2(C)C(=O)CC[C@@]32C)C1
InChIInChI=1S/C23H34NO5/c1-14(25)29-15-6-8-20(2)16(12-15)17(24(27)28)13-18-21(3)9-7-19(26)23(21,5)11-10-22(18,20)4/h15,18,27H,6-13H2,1-5H3/q-1/t15-,18?,20-,21-,22-,23+/m0/s1
InChIKeyUNZWKTOOWSOISM-FTNFKNQTSA-N
XLogP4.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 118858322
[6-[hydroxy(oxido)amino]-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] acetate
CID 163126245
[(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate
CID 126761317
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate
CID 78357896
[(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67171818
(2S)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 169088838
[(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate
CID 10005489

Frequently Asked Questions

What is the IUPAC name of [(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 163915583) is [(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=C(N([O-])O)CC3[C@]2(C)CC[C@]2(C)C(=O)CC[C@@]32C)C1.
What is the InChIKey of [(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is UNZWKTOOWSOISM-FTNFKNQTSA-N. The full InChI is InChI=1S/C23H34NO5/c1-14(25)29-15-6-8-20(2)16(12-15)17(24(27)28)13-18-21(3)9-7-19(26)23(21,5)11-10-22(18,20)4/h15,18,27H,6-13H2,1-5H3/q-1/t15-,18?,20-,21-,22-,23+/m0/s1.
What are the key properties of [(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 404.53 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,9S,10R,13S,14S)-6-[hydroxy(oxido)amino]-9,10,13,14-tetramethyl-17-oxo-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163915583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).