(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

C35H53Cl2NO5 — CID 131874238

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)[C@@H](OC(=O)N(CCCl)CCCl)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C35H53Cl2NO5/c1-30(2)25-8-11-35(7)27(33(25,5)10-9-26(30)43-29(42)38(18-16-36)19-17-37)24(39)20-22-23-21-32(4,28(40)41)13-12-31(23,3)14-15-34(22,35)6/h20,23,25-27H,8-19,21H2,1-7H3,(H,40,41)/t23-,25-,26-,27+,31+,32-,33-,34+,35+/m0/s1
InChIKeyVKTYWZWRBIPYRZ-DQVGOLODSA-N
MW638.72 g/mol
LogP8.34
Rot. Bonds6

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 131874238) has the molecular formula C35H53Cl2NO5 and a molecular weight of 638.72 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID131874238
Molecular FormulaC35H53Cl2NO5
Molecular Weight638.72 g/mol
Exact Mass637.33
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)[C@@H](OC(=O)N(CCCl)CCCl)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C35H53Cl2NO5/c1-30(2)25-8-11-35(7)27(33(25,5)10-9-26(30)43-29(42)38(18-16-36)19-17-37)24(39)20-22-23-21-32(4,28(40)41)13-12-31(23,3)14-15-34(22,35)6/h20,23,25-27H,8-19,21H2,1-7H3,(H,40,41)/t23-,25-,26-,27+,31+,32-,33-,34+,35+/m0/s1
InChIKeyVKTYWZWRBIPYRZ-DQVGOLODSA-N
XLogP8.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 131874238) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CC1(C)[C@@H](OC(=O)N(CCCl)CCCl)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The InChIKey is VKTYWZWRBIPYRZ-DQVGOLODSA-N. The full InChI is InChI=1S/C35H53Cl2NO5/c1-30(2)25-8-11-35(7)27(33(25,5)10-9-26(30)43-29(42)38(18-16-36)19-17-37)24(39)20-22-23-21-32(4,28(40)41)13-12-31(23,3)14-15-34(22,35)6/h20,23,25-27H,8-19,21H2,1-7H3,(H,40,41)/t23-,25-,26-,27+,31+,32-,33-,34+,35+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 638.72 g/mol, XLogP of 8.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[bis(2-chloroethyl)carbamoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 131874238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).