(2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide

C31H45NO4 — CID 146609873

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1=C(OCCO)C(O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C31H45NO4/c1-19-20-7-8-23-29(4,21(20)17-22(34)25(19)36-16-15-33)12-14-31(6)24-18-28(3,26(32)35)10-9-27(24,2)11-13-30(23,31)5/h7-8,17,22,24,33-34H,9-16,18H2,1-6H3,(H2,32,35)/t22?,24-,27-,28-,29+,30-,31+/m1/s1
InChIKeyPPQODNNEPPTXFY-KTGJDAKASA-N
MW495.70 g/mol
LogP5.34
Rot. Bonds4

About (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide

(2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 146609873) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide
PubChem CID146609873
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1=C(OCCO)C(O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C31H45NO4/c1-19-20-7-8-23-29(4,21(20)17-22(34)25(19)36-16-15-33)12-14-31(6)24-18-28(3,26(32)35)10-9-27(24,2)11-13-30(23,31)5/h7-8,17,22,24,33-34H,9-16,18H2,1-6H3,(H2,32,35)/t22?,24-,27-,28-,29+,30-,31+/m1/s1
InChIKeyPPQODNNEPPTXFY-KTGJDAKASA-N
XLogP5.34
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide (CID 146609873) is (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide is CC1=C(OCCO)C(O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is PPQODNNEPPTXFY-KTGJDAKASA-N. The full InChI is InChI=1S/C31H45NO4/c1-19-20-7-8-23-29(4,21(20)17-22(34)25(19)36-16-15-33)12-14-31(6)24-18-28(3,26(32)35)10-9-27(24,2)11-13-30(23,31)5/h7-8,17,22,24,33-34H,9-16,18H2,1-6H3,(H2,32,35)/t22?,24-,27-,28-,29+,30-,31+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 495.70 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 146609873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).