(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C22H38O — CID 171068696

IUPAC(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1(C)CCC2C3CC[C@@]4(C)C[C@H](O)CCC4(C)C3CCC21C
InChIInChI=1S/C22H38O/c1-19(2)10-8-17-16-7-11-20(3)14-15(23)6-12-22(20,5)18(16)9-13-21(17,19)4/h15-18,23H,6-14H2,1-5H3/t15-,16?,17?,18?,20+,21?,22?/m1/s1
InChIKeyNOQZZZCNIUIPQJ-SYZJCENGSA-N
MW318.55 g/mol
LogP5.81
Rot. Bonds

About (3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 171068696) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is (3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID171068696
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1(C)CCC2C3CC[C@@]4(C)C[C@H](O)CCC4(C)C3CCC21C
InChIInChI=1S/C22H38O/c1-19(2)10-8-17-16-7-11-20(3)14-15(23)6-12-22(20,5)18(16)9-13-21(17,19)4/h15-18,23H,6-14H2,1-5H3/t15-,16?,17?,18?,20+,21?,22?/m1/s1
InChIKeyNOQZZZCNIUIPQJ-SYZJCENGSA-N
XLogP5.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566264
(3S,5S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566382
(3R,5R,8R,9S,10R,13R,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916826
(3S,5R,10R,13S,17S)-10,13,17-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,17-triol
CID 171976768
(4R)-4-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 90817460
(3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 124916537
(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 171428770
(8S,9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57056342
1-[(5S)-17-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 2748238
17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
CID 3754972
(3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 12020354
(1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane]
CID 11887768

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 171068696) is (3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1(C)CCC2C3CC[C@@]4(C)C[C@H](O)CCC4(C)C3CCC21C.
What is the InChIKey of (3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is NOQZZZCNIUIPQJ-SYZJCENGSA-N. The full InChI is InChI=1S/C22H38O/c1-19(2)10-8-17-16-7-11-20(3)14-15(23)6-12-22(20,5)18(16)9-13-21(17,19)4/h15-18,23H,6-14H2,1-5H3/t15-,16?,17?,18?,20+,21?,22?/m1/s1.
What are the key properties of (3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 318.55 g/mol, XLogP of 5.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 171068696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).