5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one

C27H40O5 — CID 171125666

IUPAC5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one
SMILESCC1(C)C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C5=CC(O)(CO)OC5=O)CC[C@@]4(C)C3CC[C@H]12
InChIInChI=1S/C27H40O5/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)29)9-13-25(4)17(8-12-26(19,25)5)16-14-27(31,15-28)32-22(16)30/h14,17-20,28,31H,6-13,15H2,1-5H3/t17-,18+,19?,20+,24-,25-,26-,27?/m0/s1
InChIKeyCEVLZVIJUCFGFN-CYKLUDLUSA-N
MW444.61 g/mol
LogP4.40
Rot. Bonds2

About 5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one

5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one (PubChem CID 171125666) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is 5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one.

Molecular Properties

Compound Name5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one
PubChem CID171125666
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one
SMILESCC1(C)C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C5=CC(O)(CO)OC5=O)CC[C@@]4(C)C3CC[C@H]12
InChIInChI=1S/C27H40O5/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)29)9-13-25(4)17(8-12-26(19,25)5)16-14-27(31,15-28)32-22(16)30/h14,17-20,28,31H,6-13,15H2,1-5H3/t17-,18+,19?,20+,24-,25-,26-,27?/m0/s1
InChIKeyCEVLZVIJUCFGFN-CYKLUDLUSA-N
XLogP4.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one with MolForge

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Related Compounds

(5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162877162
(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
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(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
(5S,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522756
(5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124928693
(5R,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522754
(8R,9S,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90470337
2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
CID 54017010
(3aR,5aR,5bR,7aS,11aR,11bS,13aR,13bR)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 129316671
(5R,8R,9R,10R,13R,14S,17S)-17-[4-[(2R)-3,3-dimethyloxiran-2-yl]but-1-en-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 86337923
(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 24852171

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one?
The IUPAC name of 5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one (CID 171125666) is 5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one.
What is the SMILES notation for 5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one?
The canonical SMILES for 5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one is CC1(C)C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C5=CC(O)(CO)OC5=O)CC[C@@]4(C)C3CC[C@H]12.
What is the InChIKey of 5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one?
The InChIKey is CEVLZVIJUCFGFN-CYKLUDLUSA-N. The full InChI is InChI=1S/C27H40O5/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)29)9-13-25(4)17(8-12-26(19,25)5)16-14-27(31,15-28)32-22(16)30/h14,17-20,28,31H,6-13,15H2,1-5H3/t17-,18+,19?,20+,24-,25-,26-,27?/m0/s1.
What are the key properties of 5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one?
5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one has a molecular weight of 444.61 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one is sourced from PubChem (CID 171125666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).