(3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol

C29H53NO2 — CID 56960432

IUPAC(3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILESCCN[C@@H]1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C2(C)CC[C@H](O)C[C@]12O
InChIInChI=1S/C29H53NO2/c1-7-30-26-17-22-24-12-11-23(20(4)10-8-9-19(2)3)27(24,5)15-14-25(22)28(6)16-13-21(31)18-29(26,28)32/h19-26,30-32H,7-18H2,1-6H3/t20?,21-,22?,23?,24?,25?,26+,27?,28?,29-/m0/s1
InChIKeyNOAXGTHXOCJNGS-AAXOGVGYSA-N
MW447.75 g/mol
LogP6.17
Rot. Bonds7

About (3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol

(3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol (PubChem CID 56960432) has the molecular formula C29H53NO2 and a molecular weight of 447.75 g/mol. Its IUPAC name is (3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol.

Molecular Properties

Compound Name(3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
PubChem CID56960432
Molecular FormulaC29H53NO2
Molecular Weight447.75 g/mol
Exact Mass447.41
IUPAC Name(3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILESCCN[C@@H]1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C2(C)CC[C@H](O)C[C@]12O
InChIInChI=1S/C29H53NO2/c1-7-30-26-17-22-24-12-11-23(20(4)10-8-9-19(2)3)27(24,5)15-14-25(22)28(6)16-13-21(31)18-29(26,28)32/h19-26,30-32H,7-18H2,1-6H3/t20?,21-,22?,23?,24?,25?,26+,27?,28?,29-/m0/s1
InChIKeyNOAXGTHXOCJNGS-AAXOGVGYSA-N
XLogP6.17
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol with MolForge

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Related Compounds

(3S,5R,9S,14S)-6-(3-aminopropylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 168930755
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 137441182
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-(77Br)bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 162480762
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 15053841
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 57179331
(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
(3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 171836078
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
The IUPAC name of (3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol (CID 56960432) is (3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol.
What is the SMILES notation for (3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
The canonical SMILES for (3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol is CCN[C@@H]1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C2(C)CC[C@H](O)C[C@]12O.
What is the InChIKey of (3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
The InChIKey is NOAXGTHXOCJNGS-AAXOGVGYSA-N. The full InChI is InChI=1S/C29H53NO2/c1-7-30-26-17-22-24-12-11-23(20(4)10-8-9-19(2)3)27(24,5)15-14-25(22)28(6)16-13-21(31)18-29(26,28)32/h19-26,30-32H,7-18H2,1-6H3/t20?,21-,22?,23?,24?,25?,26+,27?,28?,29-/m0/s1.
What are the key properties of (3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
(3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol has a molecular weight of 447.75 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol is sourced from PubChem (CID 56960432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).