17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

C30H50O5 — CID 162925520

IUPAC17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILESCC(CCC(O)C(C)(C)O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C
InChIInChI=1S/C30H50O5/c1-17(9-13-23(33)27(4,5)35)25-20(31)15-28(6)21-12-10-18-19(11-14-22(32)26(18,2)3)30(21,8)24(34)16-29(25,28)7/h10,17,19-23,25,31-33,35H,9,11-16H2,1-8H3
InChIKeyQXNQZDXCXYSMPX-UHFFFAOYSA-N
MW490.73 g/mol
LogP4.65
Rot. Bonds5

About 17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (PubChem CID 162925520) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is 17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
PubChem CID162925520
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILESCC(CCC(O)C(C)(C)O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C
InChIInChI=1S/C30H50O5/c1-17(9-13-23(33)27(4,5)35)25-20(31)15-28(6)21-12-10-18-19(11-14-22(32)26(18,2)3)30(21,8)24(34)16-29(25,28)7/h10,17,19-23,25,31-33,35H,9,11-16H2,1-8H3
InChIKeyQXNQZDXCXYSMPX-UHFFFAOYSA-N
XLogP4.65
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

17-acetyl-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162866871
(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162888986
(3S,9R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 129098341
(3S,9R,11S,13R,14S)-17-(5,6-dihydroxy-6-methylheptan-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 118507511
(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 14525327
(2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one
CID 162877466
(3S,8S,9R,10R,13R,14S)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 171320081
(3S,8R,9R,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162639152
(3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 129103415
(3R,9S,13S,14R)-17-[(5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 154831790
(8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
CID 162972911
(5S,9R,10R,13S,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163000835

Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of 17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (CID 162925520) is 17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for 17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for 17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is CC(CCC(O)C(C)(C)O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C.
What is the InChIKey of 17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is QXNQZDXCXYSMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O5/c1-17(9-13-23(33)27(4,5)35)25-20(31)15-28(6)21-12-10-18-19(11-14-22(32)26(18,2)3)30(21,8)24(34)16-29(25,28)7/h10,17,19-23,25,31-33,35H,9,11-16H2,1-8H3.
What are the key properties of 17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 490.73 g/mol, XLogP of 4.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 162925520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).