(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid

C29H42I2O6 — CID 164586051

IUPAC(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(I)I)C(=O)O
InChIInChI=1S/C29H42I2O6/c1-15-18-9-12-28(4)25(27(18,3)11-10-20(15)33)21(34)13-19-24(17(26(35)36)7-6-8-23(30)31)22(37-16(2)32)14-29(19,28)5/h8,15,18-22,25,33-34H,6-7,9-14H2,1-5H3,(H,35,36)/b24-17-/t15-,18-,19-,20+,21+,22-,25-,27-,28-,29-/m0/s1
InChIKeyUCUNPQIWNGWHKX-JBRXGQSLSA-N
MW740.46 g/mol
LogP6.41
Rot. Bonds5

About (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid

(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid (PubChem CID 164586051) has the molecular formula C29H42I2O6 and a molecular weight of 740.46 g/mol. Its IUPAC name is (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid.

Molecular Properties

Compound Name(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid
PubChem CID164586051
Molecular FormulaC29H42I2O6
Molecular Weight740.46 g/mol
Exact Mass740.11
IUPAC Name(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(I)I)C(=O)O
InChIInChI=1S/C29H42I2O6/c1-15-18-9-12-28(4)25(27(18,3)11-10-20(15)33)21(34)13-19-24(17(26(35)36)7-6-8-23(30)31)22(37-16(2)32)14-29(19,28)5/h8,15,18-22,25,33-34H,6-7,9-14H2,1-5H3,(H,35,36)/b24-17-/t15-,18-,19-,20+,21+,22-,25-,27-,28-,29-/m0/s1
InChIKeyUCUNPQIWNGWHKX-JBRXGQSLSA-N
XLogP6.41
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.46
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid?
The IUPAC name of (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid (CID 164586051) is (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid.
What is the SMILES notation for (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid?
The canonical SMILES for (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(I)I)C(=O)O.
What is the InChIKey of (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid?
The InChIKey is UCUNPQIWNGWHKX-JBRXGQSLSA-N. The full InChI is InChI=1S/C29H42I2O6/c1-15-18-9-12-28(4)25(27(18,3)11-10-20(15)33)21(34)13-19-24(17(26(35)36)7-6-8-23(30)31)22(37-16(2)32)14-29(19,28)5/h8,15,18-22,25,33-34H,6-7,9-14H2,1-5H3,(H,35,36)/b24-17-/t15-,18-,19-,20+,21+,22-,25-,27-,28-,29-/m0/s1.
What are the key properties of (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid?
(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid has a molecular weight of 740.46 g/mol, XLogP of 6.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid is sourced from PubChem (CID 164586051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).