(14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

C26H46O3 — CID 143038334

IUPAC(14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
SMILESCC(C)(CO)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C
InChIInChI=1S/C26H46O3/c1-22(2,15-27)16-8-12-26(7)21(16)17(28)14-19-24(5)11-10-20(29)23(3,4)18(24)9-13-25(19,26)6/h16-21,27-29H,8-15H2,1-7H3/t16?,17?,18?,19?,20?,21?,24?,25?,26-/m1/s1
InChIKeyAHMSQWNUBDVWQE-OFZYVAPUSA-N
MW406.65 g/mol
LogP5.02
Rot. Bonds2

About (14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

(14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol (PubChem CID 143038334) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is (14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol.

Molecular Properties

Compound Name(14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
PubChem CID143038334
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name(14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
SMILESCC(C)(CO)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C
InChIInChI=1S/C26H46O3/c1-22(2,15-27)16-8-12-26(7)21(16)17(28)14-19-24(5)11-10-20(29)23(3,4)18(24)9-13-25(19,26)6/h16-21,27-29H,8-15H2,1-7H3/t16?,17?,18?,19?,20?,21?,24?,25?,26-/m1/s1
InChIKeyAHMSQWNUBDVWQE-OFZYVAPUSA-N
XLogP5.02
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S,5S,8R,9S,10S,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 71421366
(3R,5S,8S,9S,10R,12S,14R,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 171363553
(3S,5R,8R,9R,10S,12R,13R,14R,17R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 124909915
(8R,10R,12R,14R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 58590892
(14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;(14R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 158584672
(3R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 58590883
(3R,8R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 139292018
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 46182791
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methoxy-6-methylheptan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 163183948
(3S,8R,10R,12R,14R,17S)-17-[(2S)-2-hydroxy-5-(propan-2-ylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 74222640
(3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 25028111
(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 10623858

Frequently Asked Questions

What is the IUPAC name of (14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol?
The IUPAC name of (14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol (CID 143038334) is (14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol.
What is the SMILES notation for (14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol?
The canonical SMILES for (14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol is CC(C)(CO)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C.
What is the InChIKey of (14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol?
The InChIKey is AHMSQWNUBDVWQE-OFZYVAPUSA-N. The full InChI is InChI=1S/C26H46O3/c1-22(2,15-27)16-8-12-26(7)21(16)17(28)14-19-24(5)11-10-20(29)23(3,4)18(24)9-13-25(19,26)6/h16-21,27-29H,8-15H2,1-7H3/t16?,17?,18?,19?,20?,21?,24?,25?,26-/m1/s1.
What are the key properties of (14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol?
(14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol has a molecular weight of 406.65 g/mol, XLogP of 5.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol is sourced from PubChem (CID 143038334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).