(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol

C33H50O4 — CID 118227549

About (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol

(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol (PubChem CID 118227549) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 118227549
• Molecular Formula: C33H50O4
• Molecular Weight: 510.76 g/mol
• Exact Mass: 510.37
• IUPAC Name: (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CC#CC(C)(C)O)C[C@@H](O)[C@H](CCC2(CO)CC2)[C@@H]1O
• InChI: InChI=1S/C33H50O4/c1-22(8-6-15-31(3,4)37)27-12-13-28-24(9-7-16-32(27,28)5)10-11-25-20-29(35)26(30(36)23(25)2)14-17-33(21-34)18-19-33/h10-11,22,26-30,34-37H,2,7-9,12-14,16-21H2,1,3-5H3/b24-10+,25-11-/t22-,26+,27-,28?,29-,30-,32-/m1/s1
• InChIKey: YHWNDYBOQLIVBV-IKUQCASXSA-N
• XLogP: 5.71
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.76
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol (CID 118227549) is (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CC#CC(C)(C)O)C[C@@H](O)[C@H](CCC2(CO)CC2)[C@@H]1O.

What is the InChIKey of (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is YHWNDYBOQLIVBV-IKUQCASXSA-N. The full InChI is InChI=1S/C33H50O4/c1-22(8-6-15-31(3,4)37)27-12-13-28-24(9-7-16-32(27,28)5)10-11-25-20-29(35)26(30(36)23(25)2)14-17-33(21-34)18-19-33/h10-11,22,26-30,34-37H,2,7-9,12-14,16-21H2,1,3-5H3/b24-10+,25-11-/t22-,26+,27-,28?,29-,30-,32-/m1/s1.

What are the key properties of (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol?

(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 510.76 g/mol, XLogP of 5.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 118227549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).