Question 1

What is the IUPAC name of 6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid?

Accepted Answer

The IUPAC name of 6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid (CID 102279149) is 6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid.

Question 2

What is the SMILES notation for 6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid?

Accepted Answer

The canonical SMILES for 6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid is C[C@H](CCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)NCCCCN(CCCCNC(=O)[C@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)CNC(=O)COc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)ccc4c(S(=O)(=O)O)cc1c2c34)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C.

Question 3

What is the InChIKey of 6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid?

Accepted Answer

The InChIKey is XQPNSRHCQASKRE-HWGKOTBJSA-N. The full InChI is InChI=1S/C136H210N8O30S3/c1-73(89-30-34-93-123-97(66-111(153)133(89,93)9)129(5)47-43-81(145)57-77(129)61-103(123)149)23-39-115(157)137-51-15-13-21-101(142-117(159)41-25-75(3)91-32-36-95-125-99(68-113(155)135(91,95)11)131(7)49-45-83(147)59-79(131)63-105(125)151)127(163)139-53-17-19-55-144(120(162)71-141-119(161)72-174-107-70-110(177(171,172)173)86-28-27-85-108(175(165,166)167)38-29-87-109(176(168,169)170)65-88(107)122(86)121(85)87)56-20-18-54-140-128(164)102(143-118(160)42-26-76(4)92-33-37-96-126-100(69-114(156)136(92,96)12)132(8)50-46-84(148)60-80(132)64-106(126)152)22-14-16-52-138-116(158)40-24-74(2)90-31-35-94-124-98(67-112(154)134(90,94)10)130(6)48-44-82(146)58-78(130)62-104(124)150/h27-29,38,65,70,73-84,89-106,111-114,123-126,145-156H,13-26,30-37,39-64,66-69,71-72H2,1-12H3,(H,137,157)(H,138,158)(H,139,163)(H,140,164)(H,141,161)(H,142,159)(H,143,160)(H,165,166,167)(H,168,169,170)(H,171,172,173)/t73-,74-,75-,76-,77+,78+,79+,80+,81-,82-,83-,84-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103-,104-,105-,106-,111+,112?,113+,114+,123+,124+,125+,126+,129+,130+,131+,132+,133-,134-,135-,136-/m1/s1.

Question 4

What are the key properties of 6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid?

Accepted Answer

6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid has a molecular weight of 2533.40 g/mol, XLogP of 14.49, 48 rotatable bonds, 22 hydrogen bond donors, and 27 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid is sourced from PubChem (CID 102279149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	2533.40
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	27

6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid
PubChem CID	102279149
Molecular Formula	C136H210N8O30S3
Molecular Weight	2533.40 g/mol
Exact Mass	2531.43
IUPAC Name	6-[2-[[2-[bis[4-[[(2S)-2,6-bis[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoyl]amino]butyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]pyrene-1,4,8-trisulfonic acid
SMILES	C[C@H](CCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)NCCCCN(CCCCNC(=O)[C@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)CNC(=O)COc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)ccc4c(S(=O)(=O)O)cc1c2c34)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C
InChI	InChI=1S/C136H210N8O30S3/c1-73(89-30-34-93-123-97(66-111(153)133(89,93)9)129(5)47-43-81(145)57-77(129)61-103(123)149)23-39-115(157)137-51-15-13-21-101(142-117(159)41-25-75(3)91-32-36-95-125-99(68-113(155)135(91,95)11)131(7)49-45-83(147)59-79(131)63-105(125)151)127(163)139-53-17-19-55-144(120(162)71-141-119(161)72-174-107-70-110(177(171,172)173)86-28-27-85-108(175(165,166)167)38-29-87-109(176(168,169)170)65-88(107)122(86)121(85)87)56-20-18-54-140-128(164)102(143-118(160)42-26-76(4)92-33-37-96-126-100(69-114(156)136(92,96)12)132(8)50-46-84(148)60-80(132)64-106(126)152)22-14-16-52-138-116(158)40-24-74(2)90-31-35-94-124-98(67-112(154)134(90,94)10)130(6)48-44-82(146)58-78(130)62-104(124)150/h27-29,38,65,70,73-84,89-106,111-114,123-126,145-156H,13-26,30-37,39-64,66-69,71-72H2,1-12H3,(H,137,157)(H,138,158)(H,139,163)(H,140,164)(H,141,161)(H,142,159)(H,143,160)(H,165,166,167)(H,168,169,170)(H,171,172,173)/t73-,74-,75-,76-,77+,78+,79+,80+,81-,82-,83-,84-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103-,104-,105-,106-,111+,112?,113+,114+,123+,124+,125+,126+,129+,130+,131+,132+,133-,134-,135-,136-/m1/s1
InChIKey	XQPNSRHCQASKRE-HWGKOTBJSA-N
XLogP	14.49
TPSA	639.11 Å²
H-Bond Donors	22
H-Bond Acceptors	27
Rotatable Bonds	48
Heavy Atoms	177
Complexity	—