(2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol

C30H46N2O2 — CID 167552373

IUPAC(2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
SMILESC#Cc1cnn(C[C@@](C)(O)[C@H]2C[C@H](C)[C@@H](C)[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C30H46N2O2/c1-7-21-16-31-32(17-21)18-30(6,34)26-14-19(2)20(3)27-25-9-8-22-15-28(4,33)12-10-23(22)24(25)11-13-29(26,27)5/h1,16-17,19-20,22-27,33-34H,8-15,18H2,2-6H3/t19-,20+,22+,23-,24+,25+,26-,27-,28+,29+,30+/m0/s1
InChIKeyLFAXCVGEPJPEPE-BEMKXJIJSA-N
MW466.71 g/mol
LogP5.52
Rot. Bonds3

About (2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol

(2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol (PubChem CID 167552373) has the molecular formula C30H46N2O2 and a molecular weight of 466.71 g/mol. Its IUPAC name is (2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol.

Molecular Properties

Compound Name(2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
PubChem CID167552373
Molecular FormulaC30H46N2O2
Molecular Weight466.71 g/mol
Exact Mass466.36
IUPAC Name(2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
SMILESC#Cc1cnn(C[C@@](C)(O)[C@H]2C[C@H](C)[C@@H](C)[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C30H46N2O2/c1-7-21-16-31-32(17-21)18-30(6,34)26-14-19(2)20(3)27-25-9-8-22-15-28(4,33)12-10-23(22)24(25)11-13-29(26,27)5/h1,16-17,19-20,22-27,33-34H,8-15,18H2,2-6H3/t19-,20+,22+,23-,24+,25+,26-,27-,28+,29+,30+/m0/s1
InChIKeyLFAXCVGEPJPEPE-BEMKXJIJSA-N
XLogP5.52
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
The IUPAC name of (2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol (CID 167552373) is (2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol.
What is the SMILES notation for (2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
The canonical SMILES for (2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol is C#Cc1cnn(C[C@@](C)(O)[C@H]2C[C@H](C)[C@@H](C)[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1.
What is the InChIKey of (2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
The InChIKey is LFAXCVGEPJPEPE-BEMKXJIJSA-N. The full InChI is InChI=1S/C30H46N2O2/c1-7-21-16-31-32(17-21)18-30(6,34)26-14-19(2)20(3)27-25-9-8-22-15-28(4,33)12-10-23(22)24(25)11-13-29(26,27)5/h1,16-17,19-20,22-27,33-34H,8-15,18H2,2-6H3/t19-,20+,22+,23-,24+,25+,26-,27-,28+,29+,30+/m0/s1.
What are the key properties of (2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
(2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol has a molecular weight of 466.71 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bR,6aS,7S,9S,10R,10aS,10bR,12aR)-7-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-2,6a,9,10-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol is sourced from PubChem (CID 167552373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).