(5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one

C27H40O3 — CID 102066402

IUPAC(5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H40O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h11,13,17-20H,7-10,12,14-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1
InChIKeyWYBNDXYXXYAQPY-QPBHWVAKSA-N
MW412.61 g/mol
LogP6.11
Rot. Bonds1

About (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one

(5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 102066402) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
PubChem CID102066402
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name(5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H40O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h11,13,17-20H,7-10,12,14-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1
InChIKeyWYBNDXYXXYAQPY-QPBHWVAKSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one with MolForge

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Related Compounds

13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 73311341
[(5S,8R,9S,10R,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129317146
[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70698233
(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 154790394
(3aR,5aR,5bR,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 146159443
3-[6,9a,9b-trimethyl-3-(2-methyl-5-oxooxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 75294082
(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyl-3H-pyran-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50908217
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556
[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75579412
(5S,8S,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154827894
(5R)-5-[(3S,8R,9R,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one
CID 124767388
(5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one
CID 163843731

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The IUPAC name of (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 102066402) is (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one.
What is the SMILES notation for (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The canonical SMILES for (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one is CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The InChIKey is WYBNDXYXXYAQPY-QPBHWVAKSA-N. The full InChI is InChI=1S/C27H40O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h11,13,17-20H,7-10,12,14-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1.
What are the key properties of (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
(5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 412.61 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 102066402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).